Chemical Components in the PDB

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6IG : Summary

Code

6IG

One-letter code

X

Molecule name

6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N~4~-(2-phenylethyl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 6-ethyl-5-[1-(3-methoxypropyl)-3,4-dihydro-2H-quinolin-7-yl]-N'-phenethyl-pyrimidine-2,4-diamine

Formula

C27 H35 N5 O

Formal charge

0

Molecular weight

445.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3c(c(c1ccc2c(c1)N(CCC2)CCCOC)c(nc3N)NCCc4ccccc4)CC
SMILES CACTVS 3.341 CCc1nc(N)nc(NCCc2ccccc2)c1c3ccc4CCCN(CCCOC)c4c3
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)NCCc2ccccc2)c3ccc4c(c3)N(CCC4)CCCOC
Canonical SMILES CACTVS 3.341 CCc1nc(N)nc(NCCc2ccccc2)c1c3ccc4CCCN(CCCOC)c4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c(nc(n1)N)NCCc2ccccc2)c3ccc4c(c3)N(CCC4)CCCOC

IUPAC InChI

InChI=1S/C27H35N5O/c1-3-23-25(26(31-27(28)30-23)29-15-14-20-9-5-4-6-10-20)22-13-12-21-11-7-16-32(24(21)19-22)17-8-18-33-2/h4-6,9-10,12-13,19H,3,7-8,11,14-18H2,1-2H3,(H3,28,29,30,31)

IUPAC InChI key

DGNIHJBLLNEWQZ-UHFFFAOYSA-N
6IG

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned